【研究發展處訊】

化學系呂世伊教授及王志傑教授發表最新期刊論文

Probing adsorption sites of carbon dioxide in metal organic framework of

[Zn(bdc)(dpds)]n: A molecular simulation study

作者：Shih-I Lu , Jian-Min Liao, Xiao-Zhuang Huang, Chia-Hsun Lin, Szu-Yu Ke, Chih-Chieh Wang

Chemical Physics

卷：497 頁碼：1-9

出版日期：2017年11月6日(SCI)

摘要：

We used force-field based grand-canonical Monte Carlo simulation method and density functional theory to study adsorption characteristics of carbon dioxide (CO2) molecules in a metal-organic framework (MOF) compound, [Zn(bdc)(dpds)]n. The studied MOF include a metal ion (Zn(II)), an anion organic linker (dianion of benzene dicarboxylicacid, bdc2−) and a neutral organic linker (4,4′-dipyridyldisulfide, dpds). Results from calculated adsorption isotherms and enthalpies of adsorption agree with the experimental data. The interactions between the adsorbed CO2 and the organic linkers were examined in simulations. Calculated results show available absorption sites are surrounded by two dpds ligands in which an S-S bond as an N-N′ spacer connect two pyridines. In contrast, the bdc2− ligand does not give a significant contribution to the substantial adsorption amount even though it contains the carboxylate group that provides available bonding site to CO2.

關鍵字：

Metal-organic framework; Carbon dioxide capture; Grand-canonical Monte Carlo simulation

(小提醒)教師如有最新發表於AHCI、SSCI、SCI、EI、TSSCI、THCI、「東吳大學外語學門獎勵名單」之期刊論文，歡迎將相關資訊e-mail至rad@scu.edu.tw，研究發展處將會公告於校園頭條，以廣交流。

【文圖/研究事務組郭玟圻專員】